ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -369.324305358 Eh

Energy Value Units
HF -369.3243054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7860 0.0025 -0.0051 8.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7934 -43.6554 -43.6475 -0.0009 0.0093 0.0011

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